6-(3-methoxyphenyl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 422102
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2cc(OC)ccc2)cc1)C(C)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C22H26N4O2/c1-16(2)21-23-11-13-26(21)12-5-10-24-22(27)18-8-9-20(25-15-18)17-6-4-7-19(14-17)28-3/h4,6-9,11,13-16H,5,10,12H2,1-3H3,(H,24,27)
• InChIKey: SHCUCMDRZNKWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-methoxyphenyl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-(3-methoxyphenyl)pyridine-3-carboxamide
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-(3-methoxyphenyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.95299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0661817
• LogD (pH = 7.4): 2.8805826
• Log P: 3.0387676
• Molar Refractivity: 109.5516 cm^3
• Polarizability: 43.11838 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.2
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8